2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(propan-2-yl)-1H-indol-4-yl]acetamide

• ChemBase ID: 227365
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: n1(c2c(cc1)c(NC(=O)C[C@@H]1NC(=O)c3c(NC1=O)cccc3)ccc2)C(C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C(C)C)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-13(2)26-11-10-14-16(8-5-9-19(14)26)23-20(27)12-18-22(29)24-17-7-4-3-6-15(17)21(28)25-18/h3-11,13,18H,12H2,1-2H3,(H,23,27)(H,24,29)(H,25,28)/t18-/m0/s1
• InChIKey: NHKHSMLLBQQZHX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[1-(propan-2-yl)-1H-indol-4-yl]acetamide
• IUPAC Traditional name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-isopropylindol-4-yl)acetamide

Database IDs

• PubChem SID: 164283275
• PubChem CID: 71754495

CALCULATED PROPERTIES

• Acid pKa: 11.989257
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0936766
• LogD (pH = 7.4): 3.0936663
• Log P: 3.0936768
• Molar Refractivity: 112.2942 cm^3
• Polarizability: 42.430508 Å^3
• Polar Surface Area: 92.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds